CID 176607028

C38H48GeIrNO3- — CID 176607028

IUPAC—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3ccc([Ge](C)(C)C)c(c13)O2.[Ir]
InChIInChI=1S/C23H20GeNO.C15H28O2.Ir/c1-14-17-8-6-5-7-16(17)13-18-21-20-15(11-12-25-21)9-10-19(24(2,3)4)23(20)26-22(14)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-12H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWGAIJESPEGBBDZ-SWPBDETKSA-N
MW831.63 g/mol
LogP10.46
Rot. Bonds8

About CID 176607028

CID 176607028 (PubChem CID 176607028) has the molecular formula C38H48GeIrNO3- and a molecular weight of 831.63 g/mol.

Molecular Properties

Compound NameCID 176607028
PubChem CID176607028
Molecular FormulaC38H48GeIrNO3-
Molecular Weight831.63 g/mol
Exact Mass833.25
IUPAC Name—
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3ccc([Ge](C)(C)C)c(c13)O2.[Ir]
InChIInChI=1S/C23H20GeNO.C15H28O2.Ir/c1-14-17-8-6-5-7-16(17)13-18-21-20-15(11-12-25-21)9-10-19(24(2,3)4)23(20)26-22(14)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-12H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyWGAIJESPEGBBDZ-SWPBDETKSA-N
XLogP10.46
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.63
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 176851450
CID 176851450
(3-benzo[f]isoquinolin-4-yl-4H-naphthalen-4-id-1-yl)-trimethylgermane;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162482642
CID 168733230
CID 168733230
CID 170658904
CID 170658904
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;1-(1H-naphthalen-1-id-2-yl)benzo[h]isoquinoline
CID 162482605
CID 167365929
CID 167365929
CID 170658484
CID 170658484
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;trimethyl-[3-(9-methyl-8-propan-2-ylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-id-1-yl]silane
CID 162482625
CID 170659163
CID 170659163
CID 170658853
CID 170658853
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-difluoro-3-methylphenyl)-7-(1H-naphthalen-1-id-2-yl)thieno[2,3-c]pyridine;iridium
CID 171764265

Frequently Asked Questions

What is the IUPAC name of CID 176607028?
The IUPAC name of CID 176607028 (CID 176607028) is not available.
What is the SMILES notation for CID 176607028?
The canonical SMILES for CID 176607028 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c2c([c-]c3ccccc13)-c1nccc3ccc([Ge](C)(C)C)c(c13)O2.[Ir].
What is the InChIKey of CID 176607028?
The InChIKey is WGAIJESPEGBBDZ-SWPBDETKSA-N. The full InChI is InChI=1S/C23H20GeNO.C15H28O2.Ir/c1-14-17-8-6-5-7-16(17)13-18-21-20-15(11-12-25-21)9-10-19(24(2,3)4)23(20)26-22(14)18;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h5-12H,1-4H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of CID 176607028?
CID 176607028 has a molecular weight of 831.63 g/mol, XLogP of 10.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176607028 is sourced from PubChem (CID 176607028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).